Vibrational Frequencies calculated at B2PLYP/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3183 |
3032 |
12.40 |
|
|
|
2 |
A1 |
3075 |
2929 |
37.96 |
|
|
|
3 |
A1 |
1514 |
1441 |
0.43 |
|
|
|
4 |
A1 |
1409 |
1341 |
2.50 |
|
|
|
5 |
A1 |
1076 |
1025 |
16.11 |
|
|
|
6 |
A1 |
707 |
673 |
2.97 |
|
|
|
7 |
A1 |
267 |
255 |
0.00 |
|
|
|
8 |
A2 |
3165 |
3014 |
0.00 |
|
|
|
9 |
A2 |
1485 |
1414 |
0.00 |
|
|
|
10 |
A2 |
974 |
927 |
0.00 |
|
|
|
11 |
A2 |
179 |
171 |
0.00 |
|
|
|
12 |
B1 |
3157 |
3007 |
29.83 |
|
|
|
13 |
B1 |
1493 |
1422 |
18.38 |
|
|
|
14 |
B1 |
1011 |
963 |
4.88 |
|
|
|
15 |
B1 |
185 |
176 |
1.09 |
|
|
|
16 |
B2 |
3184 |
3033 |
4.74 |
|
|
|
17 |
B2 |
3078 |
2932 |
31.70 |
|
|
|
18 |
B2 |
1505 |
1434 |
19.78 |
|
|
|
19 |
B2 |
1383 |
1317 |
4.90 |
|
|
|
20 |
B2 |
935 |
890 |
0.01 |
|
|
|
21 |
B2 |
761 |
725 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16862.5 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 16059.9 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.050 |
|
|
|
2 |
C |
-0.527 |
|
|
|
3 |
C |
-0.527 |
|
|
|
4 |
H |
0.171 |
|
|
|
5 |
H |
0.171 |
|
|
|
6 |
H |
0.165 |
|
|
|
7 |
H |
0.165 |
|
|
|
8 |
H |
0.165 |
|
|
|
9 |
H |
0.165 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.788 |
1.788 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.111 |
0.000 |
0.000 |
y |
0.000 |
-24.280 |
0.000 |
z |
0.000 |
0.000 |
-28.941 |
|
Traceless |
| x | y | z |
x |
-2.501 |
0.000 |
0.000 |
y |
0.000 |
4.745 |
0.000 |
z |
0.000 |
0.000 |
-2.245 |
|
Polar |
3z2-r2 | -4.489 |
x2-y2 | -4.831 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.579 |
0.000 |
0.000 |
y |
0.000 |
7.366 |
0.000 |
z |
0.000 |
0.000 |
6.252 |
<r2> (average value of r
2) Å
2
<r2> |
76.806 |
(<r2>)1/2 |
8.764 |